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C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Optimized 10
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
C21H25ClF2O5
MolWeight430.14
TPSA94.83
logP2.76
QED0.59
SAscore4.96
Similarity0.87
C[C@@H]1C[C@H]2[C@@H]3C(=O)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
C21H24ClFO6
MolWeight426.12
TPSA111.9
logP1.57
QED0.61
SAscore5.14
Similarity0.68
Cc1ccc(C(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C(Cl)=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1Cl
C28H30Cl2F2O4
MolWeight538.15
TPSA74.6
logP5.39
QED0.47
SAscore4.93
Similarity0.68
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O
C20H23ClF2O3
MolWeight384.13
TPSA54.37
logP2.94
QED0.69
SAscore4.99
Similarity0.64
C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)N1C(=O)c1ccc(F)cc1
C26H27ClF3NO3
MolWeight493.16
TPSA57.61
logP4.63
QED0.6
SAscore4.91
Similarity0.54
C[CH]C[C@H]1[C@@H]2C[C@H](F)C3=CC(=O)C(Cl)=C[C@]3(C)[C@@]2(F)[C@@H](O)CN1C(=O)COC
C20H25ClF2NO4
MolWeight416.14
TPSA66.84
logP2.21
QED0.76
SAscore5.06
Similarity0.5
C[CH]C[C@@H]1C(=O)[C@H](O)[C@@]2(F)[C@H]1C[C@H](F)C1=CC(=O)C(Cl)=C[C@@]12C
C17H18ClF2O3
MolWeight343.09
TPSA54.37
logP2.09
QED0.84
SAscore5.27
Similarity0.47
C[C@@H]1C[CH][C@@H]2C[C@H](F)C3=CC(=O)C(Cl)=C[C@]3(C)[C@@]2(F)C1(C)C
C18H22ClF2O
MolWeight327.13
TPSA17.07
logP3.47
QED0.61
SAscore5.17
Similarity0.44
C[CH]C[C@@H]1C(C(=O)O)=C(O)[C@@]2(F)[C@H]1C[C@H](F)C1=CC(=O)C(Cl)=C[C@@]12C
C18H18ClF2O4
MolWeight371.09
TPSA74.6
logP2.67
QED0.79
SAscore5.13
Similarity0.44
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1
C20H26ClFO2
MolWeight352.16
TPSA37.3
logP4.08
QED0.7
SAscore4.97
Similarity0.43
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)444.9
???
Molecular Refractivity (MR)105.019
???
Volume371
???
Density1.199
???
pKa6.107
???
Check Acidbase
???
nHA5
???
nHD3
???
nRot2
???
nRing4
???
MaxRing17
???
nHet8
???
fChar0
???
nRig22
???
Flexibility0.091
???
Stereo Centers9
???
TPSA94.83
???
logS-5.27
???
logP2.41
???
Medicinal Chemistry
QED0.608
???
SAscore5.004
???
SCscore3.869
???
Fsp30.727
???
NPscore1.682
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS1 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.876
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%---
???
Distribution
PPB68.250%
???
VD2.109
???
BBB Penetration+++
???
Fu18.943%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate---
???
CYP3A4 inhibitor--
???
CYP3A4 substrate-
???
Excretion
CL1.685
???
T1/20.973
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization---
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.789
???
IGC501.114
???
LC50FM6.305
???
LC50DM7.486
???
Tox21 Pathway
NR-AR+++
???
NR-AR-LBD+++
???
NR-AhR--
???
NR-Aromatase-
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP--
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule3 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???